2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid

C11H11FO5 — CID 170990978

IUPAC2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid
SMILESCC1=CC(F)=CC(CC(=O)O)(CC(=O)O)C1=O
InChIInChI=1S/C11H11FO5/c1-6-2-7(12)3-11(10(6)17,4-8(13)14)5-9(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyJLCPLUHZKBWTJD-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.30
Rot. Bonds4

About 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid

2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 170990978) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID170990978
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid
SMILESCC1=CC(F)=CC(CC(=O)O)(CC(=O)O)C1=O
InChIInChI=1S/C11H11FO5/c1-6-2-7(12)3-11(10(6)17,4-8(13)14)5-9(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyJLCPLUHZKBWTJD-UHFFFAOYSA-N
XLogP1.30
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid (CID 170990978) is 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid is CC1=CC(F)=CC(CC(=O)O)(CC(=O)O)C1=O.
What is the InChIKey of 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is JLCPLUHZKBWTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c1-6-2-7(12)3-11(10(6)17,4-8(13)14)5-9(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid?
2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 242.20 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-3-fluoro-5-methyl-6-oxocyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 170990978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).